GENERAL INFO

Title: 000238349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -670.362362072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8416 0.4292 2.6321 3.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1877 -99.3982 -87.5846 11.3867 -3.6964 1.7065

JOB |

Energies

Energy Value Units
SCF Done: -670.362417391 Eh
Zero-point correction 0.231193 Eh
Thermal correction to Energy 0.245019 Eh
Thermal correction to Enthalpy 0.245963 Eh
Thermal correction to Gibbs Free Energy 0.188462 Eh
Sum of electronic and zero-point Energies -670.131224 Eh
Sum of electronic and thermal Energies -670.117398 Eh
Sum of electronic and thermal Enthalpies -670.116454 Eh
Sum of electronic and thermal Free Energies -670.173955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7578 -0.9492 -2.5852 3.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5872 -98.0972 -88.9469 -10.5241 5.8117 4.1863

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